2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide

C33H28Cl2F2N4O8S — CID 159859666

About 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide

2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide (PubChem CID 159859666) has the molecular formula C33H28Cl2F2N4O8S and a molecular weight of 749.58 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide
• PubChem CID: 159859666
• Molecular Formula: C33H28Cl2F2N4O8S
• Molecular Weight: 749.58 g/mol
• Exact Mass: 748.10
• IUPAC Name: 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide
• SMILES: COc1ccc(COc2cnc(Oc3c(Cl)cc(N4N=C(C(F)F)C(=O)CC4=O)cc3Cl)cc2S(=O)(=O)N(C)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H28Cl2F2N4O8S/c1-40(17-19-4-8-22(46-2)9-5-19)50(44,45)28-15-29(38-16-27(28)48-18-20-6-10-23(47-3)11-7-20)49-32-24(34)12-21(13-25(32)35)41-30(43)14-26(42)31(39-41)33(36)37/h4-13,15-16,33H,14,17-18H2,1-3H3
• InChIKey: OTXLOZMKOQTWRJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 136.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.58
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide?

The IUPAC name of 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide (CID 159859666) is 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide.

What is the SMILES notation for 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide?

The canonical SMILES for 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide is COc1ccc(COc2cnc(Oc3c(Cl)cc(N4N=C(C(F)F)C(=O)CC4=O)cc3Cl)cc2S(=O)(=O)N(C)Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide?

The InChIKey is OTXLOZMKOQTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F2N4O8S/c1-40(17-19-4-8-22(46-2)9-5-19)50(44,45)28-15-29(38-16-27(28)48-18-20-6-10-23(47-3)11-7-20)49-32-24(34)12-21(13-25(32)35)41-30(43)14-26(42)31(39-41)33(36)37/h4-13,15-16,33H,14,17-18H2,1-3H3.

What are the key properties of 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide?

2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide has a molecular weight of 749.58 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[3-(difluoromethyl)-4,6-dioxopyridazin-1-yl]phenoxy]-5-[(4-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-4-sulfonamide is sourced from PubChem (CID 159859666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).